REMARK Name = BDB043759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.208 0.201 0.034 0.00 0.00 +0.129 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.630 1.405 0.525 0.00 0.00 +0.230 C ATOM 3 N LIG 1 -1.526 1.390 1.353 0.00 0.00 -0.256 N ATOM 4 H LIG 1 -1.567 2.277 1.856 0.00 0.00 +0.157 HD ATOM 5 C LIG 1 -0.241 1.389 0.854 0.00 0.00 +0.222 C ATOM 6 O LIG 1 0.497 2.349 1.081 0.00 0.00 -0.275 OA ATOM 7 O LIG 1 -3.230 2.468 0.383 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 8 C LIG 1 -3.049 0.095 -0.138 0.00 0.00 +0.148 C BRANCH 8 12 ATOM 9 C LIG 1 -7.532 1.075 -2.022 0.00 0.00 +0.086 A ATOM 10 C LIG 1 -6.178 0.608 -1.952 0.00 0.00 +0.183 A ATOM 11 N LIG 1 -5.451 0.831 -0.815 0.00 0.00 -0.282 N ATOM 12 C LIG 1 -4.225 0.237 -1.062 0.00 0.00 +0.150 A ATOM 13 N LIG 1 -4.250 -0.290 -2.279 0.00 0.00 -0.133 NA ATOM 14 C LIG 1 -6.038 1.501 0.247 0.00 0.00 +0.123 A ATOM 15 C LIG 1 -7.321 1.915 0.139 0.00 0.00 +0.089 A ATOM 16 N LIG 1 -5.480 -0.054 -2.840 0.00 0.00 -0.128 NA ATOM 17 N LIG 1 -8.077 1.703 -1.013 0.00 0.00 -0.246 NA BRANCH 15 18 ATOM 18 C LIG 1 -7.987 2.640 1.253 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -9.067 3.488 0.997 0.00 0.00 +0.120 A ATOM 20 N LIG 1 -9.754 4.187 1.938 0.00 0.00 -0.263 NA ATOM 21 C LIG 1 -9.355 4.029 3.215 0.00 0.00 +0.111 A ATOM 22 C LIG 1 -8.309 3.207 3.591 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -7.624 2.505 2.599 0.00 0.00 +0.013 A ENDBRANCH 15 18 BRANCH 9 24 ATOM 24 C LIG 1 -8.347 0.814 -3.268 0.00 0.00 +0.059 C BRANCH 24 26 ATOM 25 C LIG 1 -9.976 -0.848 -2.248 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -8.904 -0.609 -3.301 0.00 0.00 +0.003 C ENDBRANCH 24 26 ENDBRANCH 9 24 ENDBRANCH 8 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.169 -1.115 0.810 0.00 0.00 +0.057 C BRANCH 27 28 ATOM 28 C LIG 1 -4.374 -1.150 1.709 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.387 -0.502 2.940 0.00 0.00 +0.114 A ATOM 30 N LIG 1 -5.455 -0.472 3.765 0.00 0.00 -0.263 NA ATOM 31 C LIG 1 -6.556 -1.149 3.366 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -6.641 -1.839 2.171 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -5.532 -1.838 1.331 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 8 27 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 34 ATOM 34 C LIG 1 1.733 0.091 -0.004 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 2.211 1.199 -0.801 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.030 2.007 -0.275 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 2.251 -1.219 -0.673 0.00 0.00 +0.102 C BRANCH 37 38 ATOM 38 N LIG 1 3.661 -1.047 -1.075 0.00 0.00 -0.309 N ATOM 39 H LIG 1 3.780 -0.547 -1.948 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 4.673 -0.862 -0.151 0.00 0.00 +0.230 C ATOM 41 O LIG 1 4.519 -0.993 1.061 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 6.035 -0.475 -0.775 0.00 0.00 +0.141 C BRANCH 42 43 ATOM 43 N LIG 1 6.596 0.684 -0.052 0.00 0.00 -0.302 NA ATOM 44 H LIG 1 6.507 0.499 0.952 0.00 0.00 +0.123 HD BRANCH 43 45 ATOM 45 C LIG 1 5.862 1.916 -0.354 0.00 0.00 +0.117 C BRANCH 45 46 ATOM 46 C LIG 1 6.442 3.123 0.350 0.00 0.00 -0.033 A ATOM 47 C LIG 1 7.828 3.307 0.476 0.00 0.00 +0.009 A ATOM 48 C LIG 1 8.358 4.452 1.091 0.00 0.00 -0.033 A ATOM 49 C LIG 1 7.481 5.439 1.558 0.00 0.00 +0.005 A ATOM 50 C LIG 1 6.102 5.276 1.428 0.00 0.00 +0.001 A ATOM 51 C LIG 1 5.586 4.128 0.826 0.00 0.00 +0.005 A BRANCH 48 52 ATOM 52 C LIG 1 9.849 4.633 1.211 0.00 0.00 +0.113 C BRANCH 52 53 ATOM 53 N LIG 1 10.434 5.096 -0.042 0.00 0.00 -0.326 NA ATOM 54 H LIG 1 9.959 5.956 -0.320 0.00 0.00 +0.119 HD ATOM 55 H LIG 1 10.215 4.424 -0.776 0.00 0.00 +0.119 HD ENDBRANCH 52 53 ENDBRANCH 48 52 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 BRANCH 42 56 ATOM 56 C LIG 1 6.967 -1.698 -0.684 0.00 0.00 +0.031 C BRANCH 56 57 ATOM 57 C LIG 1 8.149 -1.693 -1.678 0.00 0.00 -0.015 C ATOM 58 C LIG 1 9.136 -0.548 -1.451 0.00 0.00 +0.007 C ATOM 59 C LIG 1 8.893 -3.030 -1.598 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 42 56 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 60 ATOM 60 C LIG 1 2.098 -2.517 0.158 0.00 0.00 +0.028 C BRANCH 60 61 ATOM 61 C LIG 1 0.722 -3.218 0.199 0.00 0.00 -0.009 C ATOM 62 C LIG 1 0.831 -4.566 0.954 0.00 0.00 +0.003 C ATOM 63 C LIG 1 0.877 -5.761 0.010 0.00 0.00 +0.000 C ATOM 64 C LIG 1 -0.386 -5.845 -0.848 0.00 0.00 +0.000 C ATOM 65 C LIG 1 -0.965 -4.477 -1.212 0.00 0.00 +0.000 C ATOM 66 C LIG 1 0.100 -3.386 -1.198 0.00 0.00 +0.003 C ENDBRANCH 60 61 ENDBRANCH 37 60 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 22